기본 정보
- CAS
122-72-5- 표준 SMILES
CC(=O)OCCCc1ccccc1- InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N- 분자식
- C11H14O2
- 평균 분자량
- 178.23 g/mol
- 단동위원소 질량
- 178.09937969
개요
3-phenylpropyl acetate is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.
이름 및 식별자
- 우선 이름
- 3-Phenylpropyl acetate
- IUPAC
- 3-phenylpropyl acetate
- 현지명
- 아세트산3-페닐프로필에스테르
- 영어명
- 3-Phenylpropyl acetate
- 분자식
- C11H14O2
- 분자량
- 178.23
이름 및 동의어
3-Phenylpropyl acetate122-72-5Hydrocinnamyl acetateBenzenepropanol, acetateBenzenepropanol, 1-acetate1-PROPANOL, 3-PHENYL-, ACETATEFEMA No. 2890DTXSID2047648AKW166708INSC-404453DTXCID0027648CHEBI:81257
이름 더 보기
3-Phenyl-1-propanol,벤젠프로판올아세트산벤젠프로판올아세트산아세트산3-페닐프로필에스테르벤젠프로판올아세트산1-프로판올, 3-페닐, 아세테이트PHENYL PROPYL ACETATEFEMA 2890PHENYLPROPYLACETAT3-PhenylpropylacetatBenzenepropyl acetateBenzenepropanol,acetatePHENYL-3-PROPYL-ACETATEHYDROXYCINNAMYL ACETATE
RefChem:95343204-569-83-Phenyl-1-propyl acetatePhenylpropyl acetate(3-Acetoxypropyl)benzene3-Phenyl-1-propanol, acetate3-Acetoxy-1-phenylpropane1-Acetoxy-3-phenylpropane
데이터베이스 식별자
- CAS
122-72-5
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 148
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Phenylpropyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.011-1.020
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
244.00 to 245.00 °C. @ 760.00 mm Hg
244-245 °C
Refractive Index1.494-1.498
Physical DescriptionColourless liquid, floral spicy odour
물리화학적 성질
- 녹는점
- -60 °C · -60 °C
- 끓는 점
- 244 °C · 244 °C(lit.)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 98.8% (318 of 322) of all reports.
Not Classified
Aggregated GHS information provided per 322 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzenepropanol, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18693
Benzenepropanol, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UB9000000
- 독성
- LD50 orally in Rabbit: 4700 mg/kg
- HS 번호
- 2915 39 00
- safety_code
- 24/25
- 기존화학 물질
- KE-02589
- 자연 발화 온도
- 445 °C
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanol, 1-acetate: ACTIVE
응용 분야
출처Reported found among the constituents of the essential oils of narcissus and Heracleum candicans and probably in cinnamon. It is also reported found in guava fruit, guava peel, melon, cassia leaf and rum.
용도3-Phenylpropyl Acetate is used in perfume compositions as a modifier in Hyacinth, Rose, Oriental bases, Lilac and Lily, Reseda, etc., and it blends well with the “rose alcohols”, the Linalool family, Styrax and Ylang, Labdanum, Amylsalicylate, etc. Its neutral sweetness makes it versatile, but it does not lend much odour power to a composition. Smaller amounts are used in spice flavours, fruit complexes, and certain berry flavors, including Cherry. The concentration in such flavours is equivalent to 0.5 to 10 ppm in the functional product.
제조 방법
By acetylation of the corresponding alcohol.
상·하류 제품 정보
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